ANALYTICONDISCOVERY-ZINC04222551

MMsINC code: MMs00031011

• Type: Neutral
• Formula: C₂₆H₃₅N₃O₃S
• SMILES: s1c2c(nc1NCC=C)C(CC(=O)NCc1ccccc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C26H35N3O3S/c1-4-12-27-24-29-23-18(13-22(32)28-15-17-8-6-5-7-9-17)25(2)11-10-21(31)26(3,16-30)20(25)14-19(23)33-24/h4-9,18,20-21,30-31H,1,10-16H2,2-3H3,(H,27,29)(H,28,32)/t18-,20+,21-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=180.093 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.65 g/mol
• logS: -4.46391
• SlogP: 4.12937
• Reactive groups: 0

Topological Properties

• Globularity: 0.0703457
• Sterimol/B1: 2.61161
• Sterimol/B2: 4.90572
• Sterimol/B3: 5.65076
• Sterimol/B4: 9.84941
• Sterimol/L: 17.5543

Surface and Volume Properties

• Accessible surface: 755.598
• Positive charged surface: 500.095
• Negative charged surface: 255.503
• Volume: 451.125
• Hydrophobic surface: 521.779
• Hydrophilic surface: 233.819

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1